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XanaduAI / GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Apache License 2.0
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Implement a less computationally demanding version of LYP #53

Open PabloAMC opened 1 year ago

PabloAMC commented 1 year ago

Right now GradDDFT implements the original expression for the LYP functional, eq 22 in

Lee, Yang & Parr C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785)

but there is a more computationally efficient one, eq 2 in

B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3)

This is low priority however.

jackbaker1001 commented 11 months ago

This comes for free if we figure out #66